Quantum dynamics with MCTDH

Daniel Peláez

Hans‐Dieter Meyer, Fabien Gatti, Graham A. Worth

Multidimensional Quantum Dynamics: MCTDH Theory and Applications

Axel U. J. Lode, Camille Lévêque, Lars Bojer Madsen +2 more

In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together, MCTDH-X are methods for describing correlated quantum systems of identical particles by solving the time-dependent Schrödinger equation from first principles. MCTDH-X is used to accurately model the dynamics of real-world quantum many-body systems in atomic, molecular, and optical physics. The key feature of these approaches is the time-dependence and optimization of the single-particle states employed for the construction of a many-body basis set, which yields nonlinear working equations. We briefly describe the historical developments that have lead to the formulation of the MCTDH-X methods and motivate the necessity for wavefunction-based approaches. We sketch the derivation of the unified MCTDH-F and MCTDH-B equations of motion for complete and also specific restricted configuration spaces. The strengths and limitations of the MCTDH-X approach are assessed via benchmarks against an exactly solvable model and via convergence checks. We highlight some applications to instructive and experimentally-realized quantum many-body systems: the dynamics of atoms in Bose-Einstein condensates in magneto-optical and optical traps and of electrons in atoms and molecules. We discuss the current development and frontiers in the field of MCTDH-X: theories and numerical methods for indistinguishable particles, for mixtures of multiple species of indistinguishable particles, the inclusion of nuclear motion for the nonadia-batic dynamics of atomic and molecular systems, the so-called multilayer generalizations to the MCTDH-F and MCTDH-B methods, and the time-dependent orbital-adaptive coupled cluster theory are discussed.

Philip L. Bowers

Paolo Molignini, Sunayana Dutta, Elke Faßhauer

The lecture notes on “Many-body Quantum Dynamics with MCTDH-X”, adapted from the 2023 Heidelberg MCTDH Summer School, provide an in-depth exploration of the Multiconfigurational Time-Dependent Hartree approach for indistinguishable particles. They serve as a comprehensive guide for understanding and utilizing the MCTDH-X software for both bosonic and fermionic systems. The tutorial begins with an introduction to the MCTDH-X software, highlighting its capability to handle various quantum systems, including those with internal degrees of freedom and long-range interactions. The theoretical foundation is then laid out on how to solve the time-dependent and time-independent Schrödinger equations for many-body systems. The workflow section provides practical instructions on setting up and executing simulations using MCTDH-X. Detailed benchmarks against exact solutions are presented, showcasing the accuracy and reliability of the software in ground-state and dynamic simulations. The notes then delve into the dynamics of quantum systems, covering relaxation processes, time evolution, and the analysis of propagation for both bosonic and fermionic particles. The discussion includes the interpretation of various physical quantities such as energy, density distributions, and orbital occupations. Advanced features of MCTDH-X are also explored in the last section, including the calculation of correlation functions and the creation of visualizations through video tutorials. The notes conclude with a Linux/UNIX command cheat sheet, facilitating ease of use for users operating the software on different systems. Overall, these lecture notes provide a valuable resource for researchers and students in the field of quantum dynamics, offering both theoretical insights and practical guidance on the use of MCTDH-X for studying complex many-body systems.

Biao Wu